对聚合物分子模拟理论和一种较为精确的聚合物模拟方法 - VEH方法进行了简要的介绍。分子模拟计算的结果如能量结构、前线轨道能级、能带结构、跃迁能等与电致发光相关的测定指标如导电性、氧化还原电位、光电子能谱、吸收与发射光谱、光氧化性、热稳定性相关联。并讨论了分子模拟辅助电致发光新材料设计上的应用 The polymer molecular simulation theory and a more accurate polymer simulation method - VEH method are introduced briefly. Molecular simulation results such as energy structure, frontier orbital energy level, band structure, transition energy and other electroluminescence related indicators such as conductivity, redox potential, photoelectron spectroscopy, absorption and emission spectra, photooxidation, Thermal stability associated. The application of molecular simulation in the design of new electroluminescent materials was also discussed