Using 4, 6-dinitrobenzotriazol-3-ium-1-oxide (DNBTO) as starting material, 4, 6-dinitrobenzotriazol-3-dinitromethyl-1-oxide (TNBTO) was firstly designed and synthesized via the reactions of metathesis, substitution and nitration-hydrolysis. The structures of all compounds were characterized by ¹H NMR, ¹³C NMR, IR and element analysis. Based on the theoretical values of densities and heat of formation, the detonation parameters were calculated using Gaussian 09 program and Kamlet-Jacobs equations. Results show that the density of TNBTO is 1.81 g·cm^-3, and the heat of formation is 143.7 kJ·mol^-1, the detonation velocity and detonation pressure are 8161.2 m·s^-1 and 30.2 GPa, respectively. However, thin layer chromatography shows that TNBTO easily decomposes at room temperature, indicating that its stability is relatively poor.