The crystallization process of 1，3，5-triamino-2，4，6-trinitrobenzene （TATB） will be affected by dioctyl sulfosuccinate sodium salt （AOT） and the molecular dynamics （MD） method was used to study this crystallization process in this work. The crystal morphologies of TATB crystal in vacuum were predicted by Bravis-Friedel-Donnary-Harker （BFDH） and attachment energy （AE） models. Seven important crystal planes of TATB were determined， which are （0 0 1）， （1 0 -1）， （1 -1 0）， （1 0 0）， （1 -1 1）， （0 1 -1） and （0 1 0）. The interface model for TATB with AOT was established and performed the molecular dynamics simulation. The modified AE model was used to analysis simulation data. After calculation， we found that the crystallization rate of TATB was improved under the influence of AOT solution. After analyzing the molecular structure and the intermolecular interaction of TATB， it is considered that because of the special plane structure， the intermolecular interaction between （0 0 1） plane and AOT is weak and the attachment energy （119.832 kJ·mol^-1） of （0 0 1） plane is low. So， the growth rate of （0 0 1） plane is relatively slow. The attachment energies of （1 0 -1）， （1 -1 0）， （1 0 0）， （1 -1 1）， （0 1 -1） and （0 1 0） planes are all higher than （0 0 1） and they all grow faster than （0 0 1）. Therefore， in the experimental process， a leaf-like TATB structure formed first. With the reaction time was further， the （0 0 1） plane gradually grows， the leaves become longer.