To understand the crystal structure and crystal growth process of 1-methyl-2, 4, 5-trinitroimidazole (MTNI), the crystal morphology of MTNI in vacuum was predicted using the BFDH(Bravais-Friede Ⅰ Donnay-Harker), growth morphology, and equilibrium morphology methods in molecular simulation software Materials Studio (MS) and important growth crystal planes in morphology were obtained. The analyses show that the (012) crystal plane is of a strong polarity, the (110) and (111) planes are of polarity and the (010) crystal plane is of a weak polarity. The growth of the (012), (110) and (111) crystal planes is inhibited in strong polarity solvents, the planes become appearance face, whereas the (010) crystal plane will gradually become smaller or even disappear. In weak polarity solvents, the growth situation of crystal plane is just the opposite. The predicted crystal morphology of MTNI in seven solvents, such as ethanol, acetone, ether, ethyl acetate, dichloromethane, dimethyl formamide (DMF) and methanol is in agreement with the crystal morphology obtained by experiment. After interreaction of MTNI with ethanol, dichloromethane and DMF, the crystal morphology of MTNI is spherical and the relative spherical degree is 1.12, 1.11 and 1.12, respectively.