The application of nanomaterials in medicine necessitates a thorough assessment of their toxicity to ensure their safe use in living organisms. Advanced technologies like artificial intelligence (AI) and machine learning (ML) are instrumental in processing vast datasets in toxicology, encompassing toxicological databases and image-based screening results. Nanomaterials exhibit significant variability in their physical and chemical properties, making their toxicological assessment unique. The potential adverse effects of these materials, as they find new applications in the consumer market, raise crucial concerns in clinical settings. Understanding the toxicological mechanisms of these substances is vital. Traditionally, the pharmaceutical industry employs animal models to evaluate compound toxicity before human trials, guided by various regulatory legislations. Modern toxicology increasingly relies on computational methods. ML techniques, especially decision tree algorithms, are pivotal for categorizing nanomaterials in nanotoxicology. These algorithms identify essential input parameters and extract meaningful information from extensive datasets. This overview emphasizes the role of AI algorithms in nanotoxicology, quantitative toxicology, nano data collection, predictive models, essential NP properties, image-based databases, and various challenges in the field.