Nanomaterials are widely used in several biomedical and environmental applications, due to their ideal properties. However, the synthetic and characterization procedure requires significant costs and has a negative environmental impact. Various methods are available in order to control the pre-synthesis design of the produced materials, predicting their behavior and minimizing the series of experiments. Multi-Criteria Decision-Making is proposed in this study in order to determine the best combination of the physicochemical parameters and to define the best alternative among fifteen different samples of nanostructured titanium dioxide. In particular, the Technique for Order of Preference by Similarity to Ideal Solution (TOPSIS) method was applied to achieve a final ranking of the available alternatives by avoiding several of the trials that would follow testing the biological effect and the photocatalytic degradation of organic pollutants. Thus, this approach helps us to stay environmentally and ethically correct, saving time, money, and energy and also providing an optimization of the nanomaterials that are developed.