Abstract: In this paper，the advance in microstructure and structure-properties relationship investigation of molecular sieve (including microporous molecular sieve，mesoporous molecular sieve and micro-mesoporous molecular sieve) by using molecular simulation technology is reviewed. Furthermore，the importance and feasibility of using molecular simulation to study the microstructure and structure-properties relationship of the new micro-mesoporous molecular sieve，which has so many excellent properties，such as homogeneous mesoporous，large surface area，strong acidity and high hydrothermal stability are analyzed and discussed.