The purpose of this study is to develop a procedure for the prediction of oxidation reaction parameters. The primary aim will be the determination of reaction heats and kinetics for any oxided wastewater substance. This even includes unknown waste compositions. The strategy of the research is, first of all, to build an experimental nearly adiabatic reactor for the measurement of temperature profiles during the reaction. The second part is the numerical simulation of the process, where two procedures are proposed for the determination reaction heats and kinetic parameters. To validate the overall project, two model oxidations were used, namely, the oxidations of acetic acid and methanol by hydrogen peroxide. Results obtained for the modeled molecules are close to those of other researchers, which leads to the conclusion that the developed model works correctly and will be applicable as well for different waste compositions.