Bis(2, 2, 2-trinitroethyl)amine(BTNA) was synthesized according to literatures and characterized by elemental analysis, infrared radiation and differential scanning calorimetry. Using Growth Morphology methods contained in Morphology module of Materials Studio 6.0, the crystal morphology and crystallization behavior of BTNA were calculated, and the relationship between the structures of important crystal faces and media of crystalization were analyzed. Theoretical research shows that the face (111) is the most important crystal surface if crystallization was carried out in the solvents with strong polarity. The ratio of appearance area of (002), (102) and (020) increases, and the importance of faces (200) and (021) decreases. While the importance of weak polar surface will increase in non-polar or weak polar solvents. By recrystallizing BTNA from dichloromethane (weak polar solvent), it is found that the crystalloid is more uniform and the aspect ratio is smaller compared with that from water, which indicates that the experimental result is consistent with the simulation ones.