Autoignition temperature (AIT) is one of the most important safety specifications used to characterize the hazard potentials of a chemical substance. A simple model is introduced for reliable prediction of the AIT of organic compounds containing energetic functional groups nitro, nitrate, nitramine, and peroxide. It requires the only molecular structure of organic energetic compounds without using complex molecular descriptors and computer codes where they need expert users. Model building has been constructed on the basis of the measured AIT of 45 organic energetic compounds and compared with the predicted results of the best available group additivity method. For 9 compounds with unlike and complex molecular structures, the new model has also been checked that gives good predictions. The root mean square (RMS) deviations of the new model and group additivity method are 47.45 and 194.25 K, respectively, for 54 compounds (corresponding to 111 data points). (C) 2017 Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.