The effect of molybdenum on the mechanical properties and thermal stability of Ti(1_力MoJH2(at=0, 0.25, 0.33,0.5, 0.67, 0.75) hydrides was investigated, and the first-principles calculations of geometry optimization and electric structure were performed by a pseudo-potential plan-wave method based on the density functional theory framework.The calculated lattice parameter decreases with increasing the Mo content. The results for TiH2 and Ti0 67Mo0.33H2 are in agreement with the reported data. The bulk modulus, the Debye temperature and the specific heat capacity were also calculated. The results show that the bulk modulus increases while the Debye temperature decreases as the Mo content increases. The nature of chemical bonding of Ti(i_x)MoxH2 hydrides was analyzed. It is indicated that although Ti(i_X)MotH2 exhibits the metallic characteristics, the chemical bonding in the hydrides is mainly covalent bonding. In addition, the electronic density of states was also analyzed, which reveals that the covalent bonds are enhanced due to the addition of molybdenum. The effect of molybdenum on the mechanical properties and thermal stability of Ti (1 Moh2 (at = 0, 0.25, 0.33, 0.5, 0.67, 0.75) hydrides was investigated, and the first-principles calculations of geometry optimization and electric structure were The results for TiH2 and Ti067Mo0.33H2 are in agreement with the reported data. The bulk modulus, the Debye temperature and the specific heat capacity were also calculated. The results show that the bulk modulus increases while the Debye temperature decreases as the Mo content increases. The nature of chemical bonding of Ti (i_x) MoxH2 hydrides was analyzed. Although Ti (i_X) MotH2 exhibits the metallic characteristics, the chemical bonding in the hydrides is mainly covalent bonding. In addition, the electronic density of states was also analyzed, which reve als that the covalent bonds are enhanced due to the addition of molybdenum.