In order to explore the relationship between structure and properties of hydroxyalkyl cellulose ether nitrate，molecular structures of nitrate ester of hydroxylethyl cellulose ether (NHEC),nitrate ester of hydroxylpropyl cellulose (NHPC) and nitrate ester of cellulose glycerol ether (NGEC) with molar substitution (MS) of 1 were simulated by using Synthia module of Materials Studio,and their performances of nitrogen content,glass transition temperature and Young′s modulus were predicted. The titled etherified products with MS of 1 and nitrates with maximum nitrification degree were synthesized,and the conditions of synthesis were determined. The mass ratio of HNO₃ to organic solvent is 50 to 50 in nitrification system,and the mass ratio of cellulose ether to nitrification system is 1 to 50,and the reaction temperature and time are 22 ℃ and 30 min respectively. Some relevant properties of the products were measured by elemental analysis,tensile test and dynamic mechanical thermal analysis. Although there are some deviation between the results estimated by Synthia and the measured besides the larger error on the prediction of Young′s modulus,the results show that performances trends E_{0(NGEC )}＞E_{0 (NHPC)}＞E_{0 (NHEC)} predicted by Synthia module have agreements with experiments. It indicates that the molecular simulation by Synthia module is qualitative in analysis of the system.